Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15: 4:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 93 93 25 2971 2971 421 Max 94 94 26 2976 2976 424 Sum 6751 6751 1813 214073 214073 30337 bravais-lattice index = 14 lattice parameter (alat) = 17.4989 a.u. unit-cell volume = 2214.9880 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 138.00 number of Kohn-Sham states= 166 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.498863 celldm(2)= 1.000000 celldm(3)= 0.477322 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.477322 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.095023 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Mo 14.00 95.94000 Mo( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2386609 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2386609 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2386609 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2386609 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2386609 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2386609 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.4190045), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8380090), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4190045), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8380090), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4190045), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8380090), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.2666667 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.2666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 Dense grid: 214073 G-vectors FFT dimensions: ( 100, 100, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.88 Mb ( 744, 166) NL pseudopotentials 3.02 Mb ( 372, 532) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.02 Mb ( 2973) G-vector shells 0.01 Mb ( 1367) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.54 Mb ( 744, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 2.70 Mb ( 532, 2, 166) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 137.91805, renormalised to 138.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 145.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 21.8 secs total energy = -1041.04330021 Ry Harris-Foulkes estimate = -1043.29709063 Ry estimated scf accuracy < 2.74127908 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 5.4 total cpu time spent up to now is 43.5 secs total energy = -1032.90109148 Ry Harris-Foulkes estimate = -1047.83363405 Ry estimated scf accuracy < 78.77955722 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 5.1 total cpu time spent up to now is 65.4 secs total energy = -1042.72214399 Ry Harris-Foulkes estimate = -1042.91415477 Ry estimated scf accuracy < 1.02941915 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-04, avg # of iterations = 1.7 total cpu time spent up to now is 76.2 secs total energy = -1042.75380374 Ry Harris-Foulkes estimate = -1042.78837434 Ry estimated scf accuracy < 0.25624481 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 1.8 total cpu time spent up to now is 87.1 secs total energy = -1042.73289153 Ry Harris-Foulkes estimate = -1042.76089025 Ry estimated scf accuracy < 0.13418586 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-05, avg # of iterations = 4.3 total cpu time spent up to now is 100.6 secs total energy = -1042.74028255 Ry Harris-Foulkes estimate = -1042.74442916 Ry estimated scf accuracy < 0.01035049 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-06, avg # of iterations = 7.3 total cpu time spent up to now is 120.2 secs total energy = -1042.74269377 Ry Harris-Foulkes estimate = -1042.74301834 Ry estimated scf accuracy < 0.00060360 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-07, avg # of iterations = 3.9 total cpu time spent up to now is 134.7 secs total energy = -1042.74284895 Ry Harris-Foulkes estimate = -1042.74285476 Ry estimated scf accuracy < 0.00001767 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.1 total cpu time spent up to now is 150.4 secs total energy = -1042.74285527 Ry Harris-Foulkes estimate = -1042.74285786 Ry estimated scf accuracy < 0.00000817 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-09, avg # of iterations = 2.0 total cpu time spent up to now is 162.3 secs total energy = -1042.74285603 Ry Harris-Foulkes estimate = -1042.74285616 Ry estimated scf accuracy < 0.00000052 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-10, avg # of iterations = 3.3 total cpu time spent up to now is 175.9 secs total energy = -1042.74285610 Ry Harris-Foulkes estimate = -1042.74285611 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 3.9 total cpu time spent up to now is 191.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26765 PWs) bands (ev): -50.9582 -50.9582 -50.7637 -50.7637 -50.7637 -50.7637 -50.6790 -50.6790 -50.6252 -50.6252 -50.6252 -50.6252 -26.8131 -26.8131 -26.7984 -26.7984 -26.7931 -26.7931 -26.6294 -26.6294 -26.5998 -26.5998 -26.2079 -26.2079 -24.6467 -24.6467 -24.4365 -24.4365 -24.4178 -24.4178 -24.3117 -24.3117 -24.2966 -24.2966 -24.2490 -24.2490 -24.0882 -24.0882 -24.0469 -24.0469 -23.7355 -23.7355 -23.6973 -23.6973 -23.6941 -23.6941 -23.5330 -23.5330 -10.3972 -10.3972 -10.3853 -10.3853 -3.5502 -3.5502 -3.0578 -3.0578 -3.0309 -3.0309 -2.8876 -2.8876 -2.8428 -2.8428 -2.8279 -2.8279 0.8570 0.8570 0.8778 0.8778 2.1038 2.1038 2.2134 2.2134 2.3342 2.3342 2.4083 2.4083 4.4899 4.4899 4.8703 4.8703 5.0150 5.0150 5.0244 5.0244 5.1101 5.1101 5.4734 5.4734 5.4917 5.4917 5.7269 5.7269 5.8735 5.8735 5.8833 5.8833 5.9154 5.9154 5.9376 5.9376 6.2577 6.2577 6.2708 6.2708 6.3223 6.3223 6.8466 6.8466 7.2273 7.2273 7.2278 7.2278 7.4713 7.4713 7.7493 7.7493 8.2168 8.2168 8.2557 8.2557 8.5809 8.5809 8.6225 8.6225 9.0467 9.0467 9.0691 9.0691 9.1326 9.1326 9.1543 9.1543 9.2149 9.2149 9.2522 9.2522 9.4874 9.4874 10.9680 10.9680 10.9725 10.9725 11.5639 11.5639 11.6536 11.6536 11.6596 11.6596 11.7763 11.7763 12.3454 12.3454 12.5739 12.5739 12.8081 12.8081 13.0166 13.0166 13.0324 13.0324 13.0582 13.0582 13.0986 13.0986 13.1272 13.1272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4190 ( 26772 PWs) bands (ev): -50.9321 -50.9321 -50.7505 -50.7505 -50.7505 -50.7505 -50.7062 -50.7062 -50.6384 -50.6384 -50.6384 -50.6384 -26.7988 -26.7988 -26.7867 -26.7867 -26.7520 -26.7520 -26.6495 -26.6495 -26.6360 -26.6360 -26.2654 -26.2654 -24.6249 -24.6249 -24.4447 -24.4447 -24.4443 -24.4443 -24.3594 -24.3594 -24.2226 -24.2226 -24.1849 -24.1849 -24.0699 -24.0699 -24.0110 -24.0110 -23.7637 -23.7637 -23.7043 -23.7043 -23.6585 -23.6585 -23.6137 -23.6137 -10.3804 -10.3804 -10.3707 -10.3707 -3.4355 -3.4355 -2.9806 -2.9806 -2.9587 -2.9587 -2.9302 -2.9302 -2.8160 -2.8160 -2.8047 -2.8047 0.8121 0.8121 0.8296 0.8296 2.1206 2.1206 2.1852 2.1852 2.2134 2.2134 2.2392 2.2392 4.7756 4.7756 4.9033 4.9033 4.9101 4.9101 5.1121 5.1121 5.1565 5.1565 5.2436 5.2436 5.4094 5.4094 5.4507 5.4507 5.6289 5.6289 5.6299 5.6299 5.9126 5.9126 6.2880 6.2880 6.3055 6.3055 6.4095 6.4095 6.4453 6.4453 6.7513 6.7513 7.2356 7.2356 7.2452 7.2452 7.3059 7.3059 7.5225 7.5225 8.5013 8.5013 8.5132 8.5132 8.5322 8.5322 8.6932 8.6932 8.7867 8.7867 8.8591 8.8591 8.8999 8.8999 8.9204 8.9204 9.0293 9.0293 9.1335 9.1335 9.3714 9.3714 11.0416 11.0416 11.0441 11.0441 11.3135 11.3135 11.4371 11.4371 11.7584 11.7584 11.8099 11.8099 11.9765 11.9765 12.4895 12.4895 12.5815 12.5815 12.7332 12.7333 12.7610 12.7610 12.9706 12.9706 13.2715 13.2715 13.3282 13.3282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8380 ( 26748 PWs) bands (ev): -50.8632 -50.8632 -50.7769 -50.7769 -50.7159 -50.7159 -50.7159 -50.7159 -50.6731 -50.6731 -50.6731 -50.6731 -26.7781 -26.7781 -26.7536 -26.7536 -26.7146 -26.7146 -26.6998 -26.6998 -26.6013 -26.6013 -26.4158 -26.4158 -24.5873 -24.5873 -24.5452 -24.5452 -24.3932 -24.3932 -24.2729 -24.2729 -24.2410 -24.2410 -24.1382 -24.1382 -24.0255 -24.0255 -23.8580 -23.8580 -23.8221 -23.8221 -23.7364 -23.7364 -23.7313 -23.7313 -23.6680 -23.6680 -10.3516 -10.3516 -10.3479 -10.3479 -3.2085 -3.2085 -3.0351 -3.0351 -2.8363 -2.8363 -2.8263 -2.8263 -2.7783 -2.7783 -2.7762 -2.7762 0.7245 0.7245 0.7316 0.7316 1.9953 1.9953 2.0169 2.0169 2.1432 2.1432 2.1775 2.1775 4.5778 4.5778 4.6139 4.6139 4.9000 4.9000 4.9273 4.9273 4.9546 4.9546 5.2856 5.2856 5.4133 5.4133 5.6759 5.6759 5.7483 5.7483 5.7545 5.7545 6.2548 6.2548 6.2744 6.2744 6.3737 6.3737 6.6765 6.6765 6.8481 6.8481 6.9015 6.9015 6.9158 6.9158 7.2618 7.2618 7.2961 7.2961 7.7212 7.7212 8.1100 8.1100 8.2232 8.2232 8.2511 8.2511 8.2879 8.2879 8.4265 8.4265 8.4441 8.4441 8.4593 8.4593 8.4951 8.4951 8.5540 8.5540 8.6506 8.6506 9.8772 9.8772 11.3859 11.3859 11.4377 11.4377 11.5386 11.5386 11.5911 11.5911 11.6641 11.6641 11.6717 11.6717 12.1625 12.1625 12.2427 12.2427 12.2442 12.2442 12.4331 12.4331 12.4639 12.4639 12.4888 12.4888 12.6119 12.6119 13.0460 13.0462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 26747 PWs) bands (ev): -50.9582 -50.9582 -50.7637 -50.7637 -50.7637 -50.7637 -50.6790 -50.6790 -50.6252 -50.6252 -50.6252 -50.6252 -26.8131 -26.8131 -26.7984 -26.7984 -26.7931 -26.7931 -26.6294 -26.6294 -26.5998 -26.5998 -26.2079 -26.2079 -24.6467 -24.6467 -24.4365 -24.4365 -24.4178 -24.4178 -24.3117 -24.3117 -24.2966 -24.2966 -24.2491 -24.2491 -24.0882 -24.0882 -24.0469 -24.0469 -23.7355 -23.7355 -23.6973 -23.6973 -23.6941 -23.6941 -23.5330 -23.5330 -10.3946 -10.3946 -10.3877 -10.3877 -3.5604 -3.5604 -3.1062 -3.1062 -3.0855 -3.0855 -2.9232 -2.9232 -2.7719 -2.7719 -2.7273 -2.7273 0.8529 0.8529 0.8583 0.8583 2.1202 2.1202 2.1574 2.1574 2.3547 2.3547 2.3872 2.3872 4.6795 4.6795 4.8487 4.8487 4.8550 4.8550 4.9479 4.9479 5.0500 5.0500 5.3008 5.3008 5.4744 5.4744 5.8386 5.8386 5.8665 5.8665 5.9664 5.9664 5.9861 5.9861 6.0025 6.0025 6.3196 6.3196 6.4094 6.4094 6.5627 6.5627 6.7763 6.7763 7.0594 7.0594 7.1076 7.1076 7.4637 7.4637 7.7415 7.7415 8.2992 8.2992 8.3104 8.3104 8.6111 8.6111 8.6697 8.6697 8.7954 8.7954 8.9741 8.9741 9.1323 9.1323 9.1441 9.1441 9.2157 9.2157 9.3206 9.3206 9.5385 9.5385 10.9358 10.9358 11.0132 11.0132 11.4872 11.4872 11.5167 11.5167 11.5722 11.5722 11.6376 11.6376 12.5311 12.5311 12.6104 12.6104 12.7904 12.7904 12.8336 12.8336 12.8700 12.8700 13.0035 13.0035 13.1008 13.1008 13.2353 13.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4190 ( 26756 PWs) bands (ev): -50.9321 -50.9321 -50.7505 -50.7505 -50.7505 -50.7505 -50.7062 -50.7062 -50.6384 -50.6384 -50.6384 -50.6384 -26.7988 -26.7988 -26.7867 -26.7867 -26.7520 -26.7520 -26.6495 -26.6495 -26.6360 -26.6360 -26.2654 -26.2654 -24.6249 -24.6249 -24.4447 -24.4447 -24.4443 -24.4443 -24.3594 -24.3594 -24.2226 -24.2226 -24.1849 -24.1849 -24.0699 -24.0699 -24.0110 -24.0110 -23.7637 -23.7637 -23.7043 -23.7043 -23.6585 -23.6585 -23.6137 -23.6137 -10.3782 -10.3782 -10.3727 -10.3727 -3.4393 -3.4393 -3.0313 -3.0313 -3.0123 -3.0123 -2.9395 -2.9395 -2.7618 -2.7618 -2.7286 -2.7286 0.8121 0.8121 0.8195 0.8195 2.1274 2.1274 2.1651 2.1651 2.2190 2.2190 2.2419 2.2419 4.8412 4.8412 4.8928 4.8928 4.9499 4.9499 5.0089 5.0089 5.0439 5.0439 5.2085 5.2085 5.3914 5.3914 5.5224 5.5224 5.5835 5.5835 5.6074 5.6074 5.9772 5.9772 6.1682 6.1682 6.2791 6.2791 6.5753 6.5753 6.7073 6.7073 6.7928 6.7928 7.1035 7.1035 7.1726 7.1726 7.3075 7.3075 7.5524 7.5524 8.5128 8.5128 8.5438 8.5438 8.5813 8.5813 8.7269 8.7269 8.7881 8.7881 8.8493 8.8493 8.8637 8.8637 8.8907 8.8907 9.0266 9.0266 9.1313 9.1313 9.2805 9.2805 11.0589 11.0589 11.1296 11.1296 11.2680 11.2680 11.4139 11.4139 11.6835 11.6835 11.7310 11.7310 11.9128 11.9128 12.4490 12.4490 12.5802 12.5802 12.7134 12.7134 12.7703 12.7703 13.0271 13.0271 13.1351 13.1351 13.2923 13.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.8380 ( 26785 PWs) bands (ev): -50.8632 -50.8632 -50.7769 -50.7769 -50.7159 -50.7159 -50.7159 -50.7159 -50.6731 -50.6731 -50.6731 -50.6731 -26.7781 -26.7781 -26.7536 -26.7536 -26.7146 -26.7146 -26.6998 -26.6998 -26.6013 -26.6013 -26.4158 -26.4158 -24.5873 -24.5873 -24.5452 -24.5452 -24.3932 -24.3932 -24.2729 -24.2729 -24.2410 -24.2410 -24.1382 -24.1382 -24.0255 -24.0255 -23.8580 -23.8580 -23.8221 -23.8221 -23.7365 -23.7365 -23.7313 -23.7313 -23.6680 -23.6680 -10.3508 -10.3508 -10.3487 -10.3487 -3.2019 -3.2019 -3.0380 -3.0380 -2.8689 -2.8689 -2.8392 -2.8392 -2.7733 -2.7733 -2.7442 -2.7442 0.7309 0.7309 0.7351 0.7351 2.0040 2.0040 2.0207 2.0207 2.1771 2.1771 2.1916 2.1916 4.5424 4.5424 4.6145 4.6145 4.7627 4.7627 4.9142 4.9142 4.9609 4.9609 5.3029 5.3029 5.4648 5.4648 5.5254 5.5254 5.7265 5.7265 5.7771 5.7771 6.1098 6.1098 6.2737 6.2737 6.4362 6.4362 6.6879 6.6879 6.8605 6.8605 7.0332 7.0332 7.1691 7.1691 7.2353 7.2353 7.3202 7.3202 7.7385 7.7385 8.1157 8.1157 8.1824 8.1824 8.2124 8.2124 8.2568 8.2568 8.2975 8.2975 8.3830 8.3830 8.4771 8.4771 8.5607 8.5607 8.5815 8.5815 8.6611 8.6611 9.8776 9.8776 11.4313 11.4313 11.4850 11.4850 11.5535 11.5535 11.6263 11.6263 11.6594 11.6594 11.7753 11.7753 12.1965 12.1965 12.2595 12.2595 12.3328 12.3328 12.4094 12.4094 12.4621 12.4621 12.6052 12.6052 12.6669 12.6669 13.0382 13.0387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 26775 PWs) bands (ev): -50.9582 -50.9582 -50.7637 -50.7637 -50.7637 -50.7637 -50.6790 -50.6790 -50.6252 -50.6252 -50.6252 -50.6252 -26.8131 -26.8131 -26.7984 -26.7984 -26.7931 -26.7931 -26.6294 -26.6294 -26.5998 -26.5998 -26.2079 -26.2079 -24.6467 -24.6467 -24.4365 -24.4365 -24.4178 -24.4178 -24.3117 -24.3117 -24.2966 -24.2966 -24.2491 -24.2491 -24.0882 -24.0882 -24.0469 -24.0469 -23.7355 -23.7355 -23.6973 -23.6973 -23.6941 -23.6941 -23.5330 -23.5330 -10.3911 -10.3911 -10.3911 -10.3911 -3.5676 -3.5676 -3.1159 -3.1159 -3.0995 -3.0995 -2.9488 -2.9488 -2.7285 -2.7285 -2.7029 -2.7029 0.8401 0.8401 0.8613 0.8613 2.1109 2.1110 2.1537 2.1537 2.3613 2.3613 2.3709 2.3709 4.7971 4.7971 4.8045 4.8045 4.8435 4.8435 4.8772 4.8772 4.9810 4.9810 5.3613 5.3613 5.4162 5.4162 5.8405 5.8405 5.8515 5.8515 6.0009 6.0009 6.0211 6.0211 6.0642 6.0642 6.3231 6.3231 6.5770 6.5770 6.6007 6.6007 6.7342 6.7342 6.9807 6.9807 7.0197 7.0197 7.4596 7.4596 7.7419 7.7419 8.3081 8.3081 8.3746 8.3746 8.6370 8.6370 8.6793 8.6793 8.7545 8.7545 8.7974 8.7974 9.1323 9.1323 9.2161 9.2161 9.2298 9.2298 9.3412 9.3412 9.5408 9.5408 10.9375 10.9375 10.9461 10.9461 11.4299 11.4299 11.5014 11.5014 11.5778 11.5778 11.6921 11.6921 12.4626 12.4626 12.7137 12.7137 12.8021 12.8021 12.8066 12.8066 12.8486 12.8486 12.8710 12.8710 12.8715 12.8715 13.0143 13.0143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4190 ( 26784 PWs) bands (ev): -50.9321 -50.9321 -50.7505 -50.7505 -50.7505 -50.7505 -50.7062 -50.7062 -50.6384 -50.6384 -50.6384 -50.6384 -26.7988 -26.7988 -26.7867 -26.7867 -26.7520 -26.7520 -26.6495 -26.6495 -26.6360 -26.6360 -26.2654 -26.2654 -24.6249 -24.6249 -24.4447 -24.4447 -24.4443 -24.4443 -24.3594 -24.3594 -24.2226 -24.2226 -24.1849 -24.1849 -24.0699 -24.0699 -24.0110 -24.0110 -23.7637 -23.7637 -23.7043 -23.7043 -23.6585 -23.6585 -23.6137 -23.6137 -10.3754 -10.3754 -10.3754 -10.3754 -3.4432 -3.4432 -3.0351 -3.0351 -3.0221 -3.0221 -2.9692 -2.9692 -2.7282 -2.7282 -2.7088 -2.7088 0.8070 0.8070 0.8208 0.8208 2.1307 2.1307 2.1651 2.1651 2.2196 2.2196 2.2323 2.2323 4.9089 4.9089 4.9141 4.9141 4.9291 4.9291 4.9808 4.9808 5.0543 5.0543 5.0686 5.0686 5.3816 5.3816 5.5575 5.5575 5.5708 5.5708 5.6144 5.6144 6.0957 6.0957 6.1484 6.1484 6.1617 6.1617 6.7389 6.7389 6.7566 6.7566 6.7921 6.7921 7.0657 7.0657 7.0992 7.0992 7.3030 7.3030 7.5657 7.5657 8.5198 8.5198 8.5678 8.5678 8.5717 8.5717 8.7455 8.7455 8.7741 8.7741 8.8259 8.8259 8.8856 8.8856 8.9070 8.9070 9.0336 9.0336 9.1397 9.1397 9.2053 9.2053 11.0879 11.0879 11.0977 11.0977 11.3239 11.3239 11.4201 11.4201 11.6695 11.6695 11.7079 11.7079 11.8767 11.8767 12.4089 12.4089 12.6052 12.6052 12.6501 12.6501 12.7133 12.7133 13.0312 13.0312 13.2393 13.2393 13.2654 13.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.8380 ( 26826 PWs) bands (ev): -50.8632 -50.8632 -50.7769 -50.7769 -50.7159 -50.7159 -50.7159 -50.7159 -50.6731 -50.6731 -50.6731 -50.6731 -26.7781 -26.7781 -26.7536 -26.7536 -26.7146 -26.7146 -26.6998 -26.6998 -26.6013 -26.6013 -26.4158 -26.4158 -24.5873 -24.5873 -24.5452 -24.5452 -24.3933 -24.3933 -24.2729 -24.2729 -24.2410 -24.2410 -24.1382 -24.1382 -24.0255 -24.0255 -23.8580 -23.8580 -23.8221 -23.8221 -23.7365 -23.7365 -23.7313 -23.7313 -23.6680 -23.6680 -10.3497 -10.3497 -10.3497 -10.3497 -3.1989 -3.1989 -3.0352 -3.0352 -2.8721 -2.8721 -2.8683 -2.8683 -2.7494 -2.7494 -2.7438 -2.7438 0.7340 0.7340 0.7368 0.7368 2.0067 2.0067 2.0281 2.0281 2.1808 2.1808 2.2065 2.2065 4.5610 4.5610 4.5725 4.5725 4.8190 4.8190 4.8459 4.8459 4.9215 4.9215 5.2660 5.2660 5.4319 5.4319 5.5930 5.5930 5.7106 5.7106 5.7260 5.7260 6.1462 6.1462 6.1867 6.1867 6.4610 6.4610 6.7097 6.7097 6.9161 6.9161 7.1279 7.1279 7.1655 7.1655 7.2854 7.2854 7.2919 7.2919 7.7460 7.7460 8.1287 8.1287 8.1554 8.1554 8.1872 8.1872 8.2497 8.2497 8.2648 8.2648 8.3181 8.3181 8.5263 8.5263 8.5653 8.5653 8.5996 8.5996 8.6732 8.6732 9.8785 9.8785 11.4810 11.4810 11.5254 11.5254 11.5405 11.5405 11.6235 11.6235 11.6568 11.6568 11.8256 11.8256 12.2368 12.2368 12.2457 12.2457 12.2995 12.2995 12.4248 12.4248 12.5421 12.5422 12.5692 12.5692 12.7246 12.7246 13.0295 13.0305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3394 ev ! total energy = -1042.74285611 Ry Harris-Foulkes estimate = -1042.74285611 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1007.77718620 Ry hartree contribution = 552.72762734 Ry xc contribution = -160.73922083 Ry ewald contribution = -426.95407641 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CsxMoSx3.save init_run : 6.00s CPU 6.24s WALL ( 1 calls) electrons : 181.92s CPU 183.17s WALL ( 1 calls) Called by init_run: wfcinit : 4.14s CPU 4.22s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 156.82s CPU 157.81s WALL ( 12 calls) sum_band : 20.66s CPU 20.84s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.11s WALL ( 13 calls) newd : 4.55s CPU 4.57s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.45s WALL ( 225 calls) cegterg : 149.30s CPU 150.18s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.69s CPU 1.70s WALL ( 108 calls) addusdens : 1.02s CPU 1.03s WALL ( 12 calls) Called by *egterg: h_psi : 96.69s CPU 97.54s WALL ( 522 calls) s_psi : 9.85s CPU 9.83s WALL ( 522 calls) g_psi : 0.16s CPU 0.15s WALL ( 405 calls) cdiaghg : 27.35s CPU 27.41s WALL ( 513 calls) cegterg:over : 7.15s CPU 7.12s WALL ( 405 calls) cegterg:upda : 5.81s CPU 5.80s WALL ( 405 calls) cegterg:last : 2.02s CPU 2.01s WALL ( 108 calls) cdiaghg:chol : 1.23s CPU 1.30s WALL ( 513 calls) cdiaghg:inve : 1.09s CPU 1.04s WALL ( 513 calls) cdiaghg:para : 2.17s CPU 2.15s WALL ( 1026 calls) Called by h_psi: h_psi:vloc : 76.76s CPU 77.64s WALL ( 522 calls) h_psi:vnl : 19.53s CPU 19.48s WALL ( 522 calls) add_vuspsi : 10.49s CPU 10.48s WALL ( 522 calls) General routines calbec : 12.13s CPU 12.11s WALL ( 630 calls) fft : 0.21s CPU 0.20s WALL ( 243 calls) fftw : 87.29s CPU 88.36s WALL ( 236868 calls) Parallel routines fft_scatter : 45.61s CPU 45.98s WALL ( 237111 calls) PWSCF : 3m16.65s CPU 3m19.85s WALL This run was terminated on: 15: 8: 6 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=